MMsINC Database Search


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MMsINC code: MMs02474636

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

Oc1cc(ccc1)C(C(CC)c1cc(O)ccc1)CC

InChI:

InChI=1/C18H22O2/c1-3-17(13-7-5-9-15(19)11-13)18(4-2)14-8-6-10-16(20)12-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3839 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -5.21316	SlogP: 4.7852	Reactive groups: 0

Topological Properties
Globularity: 0.33264	Sterimol/B1: 2.37569	Sterimol/B2: 3.53397	Sterimol/B3: 5.01475
Sterimol/B4: 7.48901	Sterimol/L: 9.93478

Surface and Volume Properties
Accessible surface: 506.451	Positive charged surface: 339.985	Negative charged surface: 166.465	Volume: 287.875
Hydrophobic surface: 364.464	Hydrophilic surface: 141.987

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.